2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate

• ChemBase ID: 264761
• Molecular Formular: C15H14F3N3O3
• Molecular Mass: 341.2851696
• Monoisotopic Mass: 341.09872598
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-2-10-7-12(22)21-13(19-10)9-4-3-5-11(6-9)20-14(23)24-8-15(16,17)18/h3-7H,2,8H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: CGEIGMXVGXDRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD18785447
• PubChem SID: 164320671
• PubChem CID: 52908167

CALCULATED PROPERTIES

• Acid pKa: 10.614146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8817787
• LogD (pH = 7.4): 2.8815484
• Log P: 2.8817832
• Molar Refractivity: 82.3 cm^3
• Polarizability: 29.190256 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%